5lrl - Revision history

OCA at 18:43, 18 October 2023

OCA — Wed, 18 Oct 2023 18:43:18 GMT

←Older revision		Revision as of 18:43, 18 October 2023
Line 3:		Line 3:
	<StructureSection load='5lrl' size='340' side='right'caption='[[5lrl]], [[Resolution\|resolution]] 1.33Å' scene=''>		<StructureSection load='5lrl' size='340' side='right'caption='[[5lrl]], [[Resolution\|resolution]] 1.33Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5lrl]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Human Human~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5LRL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5LRL FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5lrl]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5LRL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5LRL FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=73S:2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide'>73S</scene>~~</td></tr>~~	+	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution\|Resolution]] 1.33Å</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">HSP90AA1, HSP90A, HSPC1, HSPCA ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=73S:2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide'>73S</scene></td></tr>
	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5lrl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5lrl OCA], [https://pdbe.org/5lrl PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5lrl RCSB], [https://www.ebi.ac.uk/pdbsum/5lrl PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5lrl ProSAT]</span></td></tr>		<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5lrl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5lrl OCA], [https://pdbe.org/5lrl PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5lrl RCSB], [https://www.ebi.ac.uk/pdbsum/5lrl PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5lrl ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/HS90A_HUMAN HS90A_HUMAN]] Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with various co-chaperones that modulate its substrate recognition, ATPase cycle and chaperone function.<ref>PMID:15937123</ref> <ref>PMID:11274138</ref>	+	[https://www.uniprot.org/uniprot/HS90A_HUMAN HS90A_HUMAN] Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with various co-chaperones that modulate its substrate recognition, ATPase cycle and chaperone function.<ref>PMID:15937123</ref> <ref>PMID:11274138</ref>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 26:		Line 26:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Human~~]]	+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Dupuy, A]]	+	[[Category: Dupuy A]]
-	[[Category: Vallee, F]]	+	[[Category: Vallee F]]
-	~~[[Category: Chaperone protein~~]]	+

OCA at 06:10, 11 August 2021

OCA — Wed, 11 Aug 2021 06:10:39 GMT

←Older revision		Revision as of 06:10, 11 August 2021
Line 3:		Line 3:
	<StructureSection load='5lrl' size='340' side='right'caption='[[5lrl]], [[Resolution\|resolution]] 1.33Å' scene=''>		<StructureSection load='5lrl' size='340' side='right'caption='[[5lrl]], [[Resolution\|resolution]] 1.33Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5lrl]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5LRL OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5LRL FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5lrl]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5LRL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5LRL FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=73S:2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide'>73S</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=73S:2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide'>73S</scene></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">HSP90AA1, HSP90A, HSPC1, HSPCA ([~~http~~://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">HSP90AA1, HSP90A, HSPC1, HSPCA ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5lrl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5lrl OCA], [~~http~~://pdbe.org/5lrl PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5lrl RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5lrl PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5lrl ProSAT]</span></td></tr>	+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5lrl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5lrl OCA], [https://pdbe.org/5lrl PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5lrl RCSB], [https://www.ebi.ac.uk/pdbsum/5lrl PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5lrl ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[~~http~~://www.uniprot.org/uniprot/HS90A_HUMAN HS90A_HUMAN]] Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with various co-chaperones that modulate its substrate recognition, ATPase cycle and chaperone function.<ref>PMID:15937123</ref> <ref>PMID:11274138</ref>	+	[[https://www.uniprot.org/uniprot/HS90A_HUMAN HS90A_HUMAN]] Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with various co-chaperones that modulate its substrate recognition, ATPase cycle and chaperone function.<ref>PMID:15937123</ref> <ref>PMID:11274138</ref>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	We here report on nonequilibrium targeted molecular dynamics simulations as a tool for the estimation of protein-ligand unbinding kinetics. Correlating simulations with experimental data from SPR kinetics measurements and X-ray crystallography on two small molecule compound libraries bound to the N-terminal domain of the chaperone Hsp90, we show that the mean nonequilibrium work computed in an ensemble of trajectories of enforced ligand unbinding is a promising predictor for ligand unbinding rates. We furthermore investigate the molecular basis determining unbinding rates within the compound libraries. We propose ligand conformational changes and protein-ligand nonbonded interactions to impact on unbinding rates. Ligands may remain longer at the protein if they exhibit strong electrostatic and/or van der Waals interactions with the target. In the case of ligands with a rigid chemical scaffold that exhibit longer residence times, transient electrostatic interactions with the protein appear to facilitate unbinding. Our results imply that understanding the unbinding pathway and the protein-ligand interactions along this path is crucial for the prediction of small molecule ligands with defined unbinding kinetics.
		+
		+	Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations.,Wolf S, Amaral M, Lowinski M, Vallee F, Musil D, Guldenhaupt J, Dreyer MK, Bomke J, Frech M, Schlitter J, Gerwert K J Chem Inf Model. 2019 Dec 23;59(12):5135-5147. doi: 10.1021/acs.jcim.9b00592., Epub 2019 Nov 22. PMID:31697501<ref>PMID:31697501</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 5lrl" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
-	*[[Heat Shock ~~Proteins~~\|Heat Shock ~~Proteins~~]]	+	*[[Heat Shock Protein structures\|Heat Shock Protein structures]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 06:01, 12 June 2019

OCA — Wed, 12 Jun 2019 06:01:47 GMT

←Older revision		Revision as of 06:01, 12 June 2019
Line 1:		Line 1:

	==CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875==		==CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875==
-	<StructureSection load='5lrl' size='340' side='right' caption='[[5lrl]], [[Resolution\|resolution]] 1.33Å' scene=''>	+	<StructureSection load='5lrl' size='340' side='right'caption='[[5lrl]], [[Resolution\|resolution]] 1.33Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[5lrl]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5LRL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5LRL FirstGlance]. <br>		<table><tr><td colspan='2'>[[5lrl]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5LRL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5LRL FirstGlance]. <br>
Line 10:		Line 10:
	== Function ==		== Function ==
	[[http://www.uniprot.org/uniprot/HS90A_HUMAN HS90A_HUMAN]] Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with various co-chaperones that modulate its substrate recognition, ATPase cycle and chaperone function.<ref>PMID:15937123</ref> <ref>PMID:11274138</ref>		[[http://www.uniprot.org/uniprot/HS90A_HUMAN HS90A_HUMAN]] Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with various co-chaperones that modulate its substrate recognition, ATPase cycle and chaperone function.<ref>PMID:15937123</ref> <ref>PMID:11274138</ref>
		+
		+	==See Also==
		+	*[[Heat Shock Proteins\|Heat Shock Proteins]]
	== References ==		== References ==
	<references/>		<references/>
Line 15:		Line 18:
	</StructureSection>		</StructureSection>
	[[Category: Human]]		[[Category: Human]]
-	[[Category: ~~DUPUY~~, A]]	+	[[Category: Large Structures]]
-	[[Category: ~~VALLEE~~, F]]	+	[[Category: Dupuy, A]]
		+	[[Category: Vallee, F]]
	[[Category: Chaperone protein]]		[[Category: Chaperone protein]]

OCA at 20:57, 15 November 2017

OCA — Wed, 15 Nov 2017 20:57:00 GMT

←Older revision		Revision as of 20:57, 15 November 2017
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5lrl is ~~ON HOLD until Paper Publication~~	+	==CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875==
-		+	<StructureSection load='5lrl' size='340' side='right' caption='[[5lrl]], [[Resolution\|resolution]] 1.33Å' scene=''>
-	~~Authors~~: ~~VALLEE~~, F., ~~DUPUY~~, A.	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>[[5lrl]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5LRL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5LRL FirstGlance]. <br>
-	~~Description~~: ~~CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875~~	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=73S:2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide'>73S</scene></td></tr>
-	[[Category: ~~Unreleased Structures~~]]	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">HSP90AA1, HSP90A, HSPC1, HSPCA ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
-	[[Category: ~~Dupuy~~, A]]	+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5lrl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5lrl OCA], [http://pdbe.org/5lrl PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5lrl RCSB], [http://www.ebi.ac.uk/pdbsum/5lrl PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5lrl ProSAT]</span></td></tr>
-	[[Category: ~~Vallee~~, F]]	+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/HS90A_HUMAN HS90A_HUMAN]] Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with various co-chaperones that modulate its substrate recognition, ATPase cycle and chaperone function.<ref>PMID:15937123</ref> <ref>PMID:11274138</ref>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Human]]
		+	[[Category: DUPUY, A]]
		+	[[Category: VALLEE, F]]
		+	[[Category: Chaperone protein]]

OCA: Protected "5lrl" [edit=sysop:move=sysop]

OCA — Fri, 09 Sep 2016 15:14:14 GMT

Protected "5lrl" [edit=sysop:move=sysop]

←Older revision

Revision as of 15:14, 9 September 2016

OCA: New page: '''Unreleased structure''' The entry 5lrl is ON HOLD until Paper Publication Authors: VALLEE, F., DUPUY, A. Description: CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875 [[Categor...

OCA — Fri, 09 Sep 2016 15:14:13 GMT

New page: '''Unreleased structure''' The entry 5lrl is ON HOLD until Paper Publication Authors: VALLEE, F., DUPUY, A. Description: CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875 [[Categor...

New page

'''Unreleased structure'''

The entry 5lrl is ON HOLD until Paper Publication

Authors: VALLEE, F., DUPUY, A.

Description: CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875
[[Category: Unreleased Structures]]
[[Category: Dupuy, A]]
[[Category: Vallee, F]]